3-cyclopropyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250083
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C1CC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1C1CC1
• InChI: InChI=1S/C11H10N2OS/c14-10-8-3-1-2-4-9(8)12-11(15)13(10)7-5-6-7/h1-4,7H,5-6H2,(H,12,15)
• InChIKey: HXZKZIDCGWOBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-cyclopropyl-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD03713333
• PubChem SID: 164305993
• PubChem CID: 804988

CALCULATED PROPERTIES

• Acid pKa: 6.4536314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.408854
• LogD (pH = 7.4): 1.671628
• Log P: 2.4495926
• Molar Refractivity: 62.7661 cm^3
• Polarizability: 22.863392 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%